2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide

C11H10BrFN2OS — CID 172746376

IUPAC2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide
SMILESNc1scc[n+]1CC(=O)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C11H9FN2OS.BrH/c12-9-3-1-8(2-4-9)10(15)7-14-5-6-16-11(14)13;/h1-6,13H,7H2;1H
InChIKeyJTWVMLYUUYVAMZ-UHFFFAOYSA-N
MW317.18 g/mol
LogP-1.36
Rot. Bonds3

About 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide

2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide (PubChem CID 172746376) has the molecular formula C11H10BrFN2OS and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide
PubChem CID172746376
Molecular FormulaC11H10BrFN2OS
Molecular Weight317.18 g/mol
Exact Mass315.97
IUPAC Name2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide
SMILESNc1scc[n+]1CC(=O)c1ccc(F)cc1.[Br-]
InChIInChI=1S/C11H9FN2OS.BrH/c12-9-3-1-8(2-4-9)10(15)7-14-5-6-16-11(14)13;/h1-6,13H,7H2;1H
InChIKeyJTWVMLYUUYVAMZ-UHFFFAOYSA-N
XLogP-1.36
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 174231210
2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
CID 170860197
1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone
CID 87921184
2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 5074635
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097
2-[2-(2-hydroxyethyl)-1,3-thiazol-3-ium-3-yl]-1-phenylethanone bromide
CID 87925347
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166
1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409918
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958172
1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride
CID 22715291

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide?
The IUPAC name of 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide (CID 172746376) is 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide is Nc1scc[n+]1CC(=O)c1ccc(F)cc1.[Br-].
What is the InChIKey of 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide?
The InChIKey is JTWVMLYUUYVAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS.BrH/c12-9-3-1-8(2-4-9)10(15)7-14-5-6-16-11(14)13;/h1-6,13H,7H2;1H.
What are the key properties of 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide?
2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide has a molecular weight of 317.18 g/mol, XLogP of -1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide is sourced from PubChem (CID 172746376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).